GENERAL INFO

Title: /adsorption/CoMnO/C2H4 hcptotop2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307677
Program: vasp 5.4.4
Author: Lian, Zan
Formula: C2H4Co72Mn4O4
Calculation type: Geometry optimization
Functional: PBE+U
Shell type: Open shell (ISPIN 2)
Temperature: 0.0 K
Pressure: N/A N/A

SETTINGS

SIGMA: 0.03
ISMEAR: 0
LDIPOL: T
IDIPOL: 3
NELECT: 736.0000
ENCUT: 450.00
EDIFF: 0.1E-05
EDIFFG: -.3E-01
POTIM: 0.3000
LDAUL: -1 2 -1 -1 -1
LDAUU: 0 4.0 0 0 0
LDAUJ: 0 0 0 0 0

ATOM INFO

Atomic coordinates [Å]

Initial geometry

Cell parameters:
a = 12.176437794699632
b = 8.48324137046395
c = 19.361657963670805
α = 90.35
β = 90.25
γ = 90.0
Nuclei charge
Co 9.00
Mn 13.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

Final geometry

Cell parameters:
a = 12.176437794699632
b = 8.48324137046395
c = 19.361657963670805
α = 90.35
β = 90.25
γ = 90.0
Nuclei charge
Co 9.00
Mn 13.00
O 6.00
C 4.00
H 1.00
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates Pseudopotential
x y z u v w

MOLECULAR INFO

Kpoint list

Scheme - Gamma

4 6 1
0 0 0

JOB |

Gibbs energy: -582.90016690 eV
E0: -582.88394627 eV
dE: 0.0002411456 eV
E-fermi: 1.9742 eV

Eigenvalues

Spin alpha